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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Species | Name | Bond type | Bond Length (Å) | ||
---|---|---|---|---|---|
Experimental | Calculated | Difference | |||
C3H3NO | Isoxazole | rCH | 1.075 | 1.420 | 0.345 |
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.093 | -0.437 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.406 | 0.307 |
CaO | Calcium monoxide | rOCa | 1.822 | 2.003 | 0.181 |
C4H6 | 1-Methylcyclopropene | rCH | 1.085 | 4.210 | 3.125 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 3.417 | 2.330 |
C4H6 | 1-Methylcyclopropene | rCC | 1.476 | 2.257 | 0.781 |
C4H6 | 1-Methylcyclopropene | rCH | 1.087 | 1.824 | 0.737 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.775 | 0.677 |
C4H6 | 1-Methylcyclopropene | rCH | 1.098 | 1.757 | 0.659 |
C4H6 | 1-Methylcyclopropene | rCH | 1.070 | 1.509 | 0.439 |
C4H6 | 1-Methylcyclopropene | rCC | 1.515 | 1.091 | -0.424 |
C4H6 | 1-Methylcyclopropene | rCC | 1.300 | 1.507 | 0.207 |
CH3SO2NH2 | methanesulfonamide | rCN | 1.207 | 1.670 | 0.463 |
PF3 | Phosphorus trifluoride | rFP | 1.561 | 1.672 | 0.111 |
GaP | Gallium monophosphide | rPGa | 2.450 | 2.233 | -0.217 |
Ar2+ | Argon diatomic cation | rArAr | 2.320 | 2.477 | 0.157 |
Ar2 | Argon diatomic | rArAr | 3.758 | 3.878 | 0.120 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.040 | 2.278 | 0.238 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | rAlCl | 2.240 | 2.082 | -0.158 |
S4 | Sulfur tetramer | rSS | 2.155 | 2.590 | 0.435 |
CaS | Calcium sulfide | rSCa | 2.318 | 2.444 | 0.126 |
AlP | Aluminum monophosphide | rAlP | 2.400 | 2.217 | -0.183 |
AlP | Aluminum monophosphide | rAlP | 2.220 | 2.081 | -0.139 |